N-(1-methylpiperidin-4-yl)-3-(1,2-oxazinan-2-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 729394
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)CCN1OCCCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCN1CCCCO1)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22-14-10-20(11-15-22)24(17-9-19-7-3-2-4-8-19)21(25)12-16-23-13-5-6-18-26-23/h2-4,7-8,20H,5-6,9-18H2,1H3
• InChIKey: IPCNKKYHRUDHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-3-(1,2-oxazinan-2-yl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-3-(1,2-oxazinan-2-yl)-N-(2-phenylethyl)propanamide
• 别名: N-(1-methylpiperidin-4-yl)-3-(1,2-oxazinan-2-yl)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2414542
• LogD (pH = 7.4): 0.516062
• Log P: 1.604378
• 摩尔折射率: 105.6996 cm^3
• 极化性: 41.452236 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.14
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7